(2E)-oct-2-ene

• ChemBase ID: 112037
• Molecular Formular: C8H16
• Molecular Mass: 112.21264
• Monoisotopic Mass: 112.12520051
• SMILES: CCCCC/C=C/C
• Canonical SMILES: CCCCC/C=C/C
• InChI: InChI=1S/C8H16/c1-3-5-7-8-6-4-2/h3,5H,4,6-8H2,1-2H3
• InChIKey: ILPBINAXDRFYPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-oct-2-ene; oct-2-ene
• IUPAC Traditional name: 2-octene (cis); 2-octene
• Synonyms: trans-2-Octene; cis-OCTENE-2; 2-Octene, cis + trans; 反式-2-辛烯; 2-辛烯,顺式+反式

Database IDs

• CAS Number: 111-67-1; 13389-42-9
• EC Number: 236-463-2; 203-894-2
• MDL Number: MFCD00009532
• Beilstein Number: 1719495; 1719497
• PubChem SID: 24847016; 162106565
• PubChem CID: 5364448

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.6583536
• LogD (pH = 7.4): 3.6583536
• Log P: 3.6583536
• Molar Refractivity: 39.7268 cm^3
• Polarizability: 15.295921 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -100.2°C; -89 to -86°C
• Boiling Point: 122-123°C; 123 °C(lit.); 123-125°C; 125.6°C
• Flash Point: 14°C(57°F); 21 °C; 69.8 °F
• Density: 0.715; 0.718; 0.718 g/mL at 25 °C(lit.); 0.7243 g/ml
• Refractive Index: 1.4130; 1.4150; n20/D 1.413(lit.)
• Vapor Pressure: 31 mmHg ( 37.7 °C)

Safety Information

• European Hazard Symbols: Flammable (F); X; Harmful (Xn)
• UN Number: 3295; UN3295
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-65; R:11
• Safety Statements: 16-23-33-36-62; 16-62; S:9-16-29
• TSCA Listed: 否; 是
• GHS Pictograms: GHS02; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H304
• GHS Precautionary statements: P210-P241-P301+P310-P303+P361+P353-P405-P501A; P210-P301 + P310-P331
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3295 3/PG 2

Product Information

• Purity: 97%; 98%
• Linear Formula: CH3(CH2)4CH=CHCH3

DETAILS

MP Biomedicals - 05222274

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 111236

Packaging
5, 10 g in glass bottle